1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide

C22H25N3O2 — CID 109052433

IUPAC1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCCC1=CCCCC1)c1cccc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C22H25N3O2/c26-21(24-14-12-17-7-2-1-3-8-17)18-9-6-10-19(15-18)22(27)25-16-20-11-4-5-13-23-20/h4-7,9-11,13,15H,1-3,8,12,14,16H2,(H,24,26)(H,25,27)
InChIKeyHNTSWXZMLBPNIH-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.63
Rot. Bonds7

About 1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide

1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide (PubChem CID 109052433) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
PubChem CID109052433
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCCC1=CCCCC1)c1cccc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C22H25N3O2/c26-21(24-14-12-17-7-2-1-3-8-17)18-9-6-10-19(15-18)22(27)25-16-20-11-4-5-13-23-20/h4-7,9-11,13,15H,1-3,8,12,14,16H2,(H,24,26)(H,25,27)
InChIKeyHNTSWXZMLBPNIH-UHFFFAOYSA-N
XLogP3.63
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-4-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 109059644
N-[2-(cyclohexen-1-yl)ethyl]-3-pyridin-2-yloxybenzamide
CID 71809890
N-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109299485
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052430
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 109052412
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109052462
1-N-[2-(4-methoxyphenyl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054965
1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide
CID 143484238
3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109052414
3-N,5-N-bis[2-(cyclohexen-1-yl)ethyl]pyridine-3,5-dicarboxamide
CID 109103293
3-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-4-yl]oxy-N-(pyridin-2-ylmethyl)benzamide
CID 42098917
N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755256

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide (CID 109052433) is 1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide is O=C(NCCC1=CCCCC1)c1cccc(C(=O)NCc2ccccn2)c1.
What is the InChIKey of 1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide?
The InChIKey is HNTSWXZMLBPNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c26-21(24-14-12-17-7-2-1-3-8-17)18-9-6-10-19(15-18)22(27)25-16-20-11-4-5-13-23-20/h4-7,9-11,13,15H,1-3,8,12,14,16H2,(H,24,26)(H,25,27).
What are the key properties of 1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide?
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide has a molecular weight of 363.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109052433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).